Metal ions’ ecotoxicity [articol] : QSAR study

Abstract

Quantitative structure activity relationships (QSARs) were developed to predict ecotoxicity of divalent metal ions by correlating the biological activity, A=log(1/EC50), values with two ion descriptors, chosen to represent the binding tendencies of metals to ligands, the first hydrolysis constant (KOH) and the electronegativity coefficient (χ). Relative metal ions’ ecotoxicity (Ca2+, Ba2+, Cd2+, Co2+, Cu2+, Sr2+, Hg2+, Mg2+, Mn2+, Ni2+, Pb2+ and Zn2+) was predicted with regression models. The models are compared with other based on electronic effects towards emphasizing different roles they assign in ecotoxicity molecular mechanisms.